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	hartrees
Energy at 0K	-304.205682
Energy at 298.15K	-304.211380
HF Energy	-304.205682
Nuclear repulsion energy	180.608891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3781	3635	65.82
2	A'	3743	3599	79.05
3	A'	3006	2890	30.65
4	A'	1845	1774	259.09
5	A'	1493	1435	4.87
6	A'	1477	1420	16.76
7	A'	1377	1324	154.47
8	A'	1301	1251	16.53
9	A'	1188	1142	109.09
10	A'	1143	1099	226.35
11	A'	868	835	40.34
12	A'	654	629	17.19
13	A'	474	456	26.67
14	A'	286	275	9.40
15	A"	3032	2915	21.31
16	A"	1243	1195	0.23
17	A"	1037	997	1.54
18	A"	668	643	117.13
19	A"	511	491	4.69
20	A"	361	347	69.62
21	A"	100	96	6.56

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	-0.864	0.000
C2	0.000	0.520	0.000
O3	-0.918	1.493	0.000
O4	1.191	0.714	0.000
O5	0.395	-1.835	0.000
H6	-1.256	-0.952	0.882
H7	-1.256	-0.952	-0.882
H8	1.229	-1.345	0.000
H9	-0.436	2.332	0.000

	C1	C2	O3	O4	O5	H6	H7	H8	H9
C1		1.5103	2.3784	2.3899	1.3928	1.1008	1.1008	1.8947	3.2006
C2	1.5103		1.3380	1.2066	2.3884	2.1272	2.1272	2.2336	1.8634
O3	2.3784	1.3380		2.2485	3.5783	2.6216	2.6216	3.5589	0.9678
O4	2.3899	1.2066	2.2485		2.6710	3.0895	3.0895	2.0593	2.2940
O5	1.3928	2.3884	3.5783	2.6710		2.0699	2.0699	0.9679	4.2493
H6	1.1008	2.1272	2.6216	3.0895	2.0699		1.7639	2.6665	3.4984
H7	1.1008	2.1272	2.6216	3.0895	2.0699	1.7639		2.6665	3.4984
H8	1.8947	2.2336	3.5589	2.0593	0.9679	2.6665	2.6665		4.0361
H9	3.2006	1.8634	0.9678	2.2940	4.2493	3.4984	3.4984	4.0361

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	113.099	C1	C2	O4	122.813
C1	O5	H8	105.338	C2	C1	O5	110.649
C2	C1	H6	108.084	C2	C1	H7	108.084
C2	O3	H9	106.733	O3	C2	O4	124.088
O5	C1	H6	111.673	O5	C1	H7	111.673
H6	C1	H7	106.485

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.162
2	C	0.415
3	O	-0.386
4	O	-0.370
5	O	-0.445
6	H	0.153
7	H	0.153
8	H	0.316
9	H	0.326

	x	y	z	Total
	-1.216	1.963	0.000	2.310
CHELPG
AIM
ESP

	x	y	z
x	5.320	-0.095	0.000
y	-0.095	5.480	0.000
z	0.000	0.000	3.430

<r²>	109.702
(<r²>)^1/2	10.474

All results from a given calculation for HOCH2COOH (Hydroxyacetic acid)

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for HOCH₂COOH (Hydroxyacetic acid)